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Knowledge Base Resources

Title Category Tags Skill Level
ACCESS - Video for new ACCESS users Video access-acountACCESS-creditsexchange-request +5 more tags Beginner
ACCESS Guide (originally given at Duke OIT) Docs ACCESS-creditsadding-usersallocation-management +6 more tags Intermediate, Advanced
AHPCC documentary Docs loginbatch-jobsslurm +4 more tags Beginner, Intermediate

Engagements

CHE230120: Natural Bond Order Calculation of Fe(II) isonitrile complex using the ORCA computational suite
Drexel University

I am self-taught on how to use the ORCA computational suite on my university supercomputer cluster via microsoft visual studio code. Problem is that we don't have the natural bond order software package for ORCA, so I can't do a specific kind of calculation (NBO calc).

I have an ACCESS grant to do these calculations, and I'm looking for a generous soul to shepard me through my first calculation using this resource.

I need to:

  1. Identify the appropriate resource (from my research it seems the SDSC expanse cluster has ORCA...not sure if the NBO suite is installed but I'd be surprised if it wasn't at a well-off place like UCSD )
  2. Learn how to gain access / log into / Navigate the computer resource
  3. Prepare a jobscript to submit an ORCA computational job (I know how to prepare one for my Uni's cluster, but I'm not a computer sci person)
  4. access, download, save the resulting computations

 

Status: Finishing Up

People with Expertise

Kevin Brandt

South Dakota State University

Programs

Campus Champions, Great Plains, CCMNet

Roles

representative, research computing facilitator, Affinity Group Leader, CCMNet PM, CCMNet

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Expertise

Feseha Abebe-Akele

Elizabeth City State University

Programs

CCMNet

Roles

mentor, researcher/educator, research computing facilitator, CCMNet

Feseha Abebe-Akele

Expertise

Nannan Shan

Purdue University

Programs

CCMNet, ACCESS CSSN

Roles

mentor, researcher/educator, research computing facilitator, research software engineer, cssn, Affinity Group Leader, Consultant, CCMNet

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Expertise

People with Interest

Shubha Kope

Columbia University

Programs

Campus Champions

Roles

research computing facilitator, ci systems engineer

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Interests

Sapana Soni

LBNL

Programs

CCMNet

Roles

CCMNet

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Interests

Widodo Samyono

Jarvis Christian College

Programs

Campus Champions, CCMNet

Roles

researcher/educator, research computing facilitator, CCMNet

Widodo Samyono, PhD in Computational and Applied Mathematics

Interests